2-(4-bromo-2,6-dimethylphenoxy)acetic acid

• ChemBase ID: 21717
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1(c(cc(cc1C)Br)C)OCC(=O)O
• Canonical SMILES: OC(=O)COc1c(C)cc(cc1C)Br
• InChI: InChI=1S/C10H11BrO3/c1-6-3-8(11)4-7(2)10(6)14-5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13)
• InChIKey: ADOYAWLBKFVKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2,6-dimethylphenoxy)acetic acid
• IUPAC Traditional name: 4-bromo-2,6-dimethylphenoxyacetic acid
• Synonyms: 2-(4-Bromo-2,6-dimethylphenoxy)acetic acid

Database IDs

• MDL Number: MFCD03537971
• PubChem SID: 160985024
• PubChem CID: 724836

CALCULATED PROPERTIES

• Acid pKa: 2.9995813
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6261953
• LogD (pH = 7.4): -0.3854884
• Log P: 3.0891533
• Molar Refractivity: 56.311 cm^3
• Polarizability: 21.652105 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false